data_26827 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26827 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TDP-43 C-terminal domain ALS-associated variant A321V ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-21 _Entry.Accession_date 2016-06-21 _Entry.Last_release_date 2016-08-19 _Entry.Original_release_date 2016-08-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexander Conicella . E. . . 26827 2 Nicolas Fawzi . L. . . 26827 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 26827 '15N chemical shifts' 136 26827 '1H chemical shifts' 136 26827 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-10-25 2016-06-21 update BMRB 'update entry citation' 26827 1 . . 2016-08-19 2016-06-21 original author 'original release' 26827 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26823 'wild type' 26827 BMRB 26827 'A321V mutant' 26827 BMRB 26828 'A326P mutant' 26827 BMRB 26829 'Q331K mutant' 26827 BMRB 26830 'M337V mutant' 26827 BMRB 26831 'M337P mutant' 26827 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26827 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27545621 _Citation.Full_citation . _Citation.Title ; ALS Mutations Disrupt Phase Separation Mediated by alpha-Helical Structure in the TDP-43 Low-Complexity C-Terminal Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge, MA, U.S.)' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1537 _Citation.Page_last 1549 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Conicella . E. . . 26827 1 2 Gul Zerze . H. . . 26827 1 3 Jeetain Mittal . . . . 26827 1 4 Nicolas Fawzi . L. . . 26827 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ALS 26827 1 IDP 26827 1 NMR 26827 1 TDP-43 26827 1 'phase separation' 26827 1 'ribonucleoprotein granule' 26827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26827 _Assembly.ID 1 _Assembly.Name 'A321V TDP-43_267-414 Monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'A321V TDP-43_267-414 Monomer' 1 $A321V_TDP-43_267-414 A . yes 'intrinsically disordered' no no . . . 26827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A321V_TDP-43_267-414 _Entity.Sf_category entity _Entity.Sf_framecode A321V_TDP-43_267-414 _Entity.Entry_ID 26827 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A321V_TDP-43_267-414 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMNRQLERSGRFGGNPGGF GNQGGFGNSRGGGAGLGNNQ GSNMGGGMNFGAFSINPVMM AAAQAALQSSWGMMGMLASQ QNQSGPSGNNQNQGNMQREP NQAFGSGNNSYSGSNSGAAI GWGSASNAGSGSGFNGGFGS SMDSKSSGWGM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-3 comprise the cloning artifact left after removal of the N-terminal affinity tag by cleavage with TEV protease. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation A321V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 26827 1 2 -2 HIS . 26827 1 3 -1 MET . 26827 1 4 267 ASN . 26827 1 5 268 ARG . 26827 1 6 269 GLN . 26827 1 7 270 LEU . 26827 1 8 271 GLU . 26827 1 9 272 ARG . 26827 1 10 273 SER . 26827 1 11 274 GLY . 26827 1 12 275 ARG . 26827 1 13 276 PHE . 26827 1 14 277 GLY . 26827 1 15 278 GLY . 26827 1 16 279 ASN . 26827 1 17 280 PRO . 26827 1 18 281 GLY . 26827 1 19 282 GLY . 26827 1 20 283 PHE . 26827 1 21 284 GLY . 26827 1 22 285 ASN . 26827 1 23 286 GLN . 26827 1 24 287 GLY . 26827 1 25 288 GLY . 26827 1 26 289 PHE . 26827 1 27 290 GLY . 26827 1 28 291 ASN . 26827 1 29 292 SER . 26827 1 30 293 ARG . 26827 1 31 294 GLY . 26827 1 32 295 GLY . 26827 1 33 296 GLY . 26827 1 34 297 ALA . 26827 1 35 298 GLY . 26827 1 36 299 LEU . 26827 1 37 300 GLY . 26827 1 38 301 ASN . 26827 1 39 302 ASN . 26827 1 40 303 GLN . 26827 1 41 304 GLY . 26827 1 42 305 SER . 26827 1 43 306 ASN . 26827 1 44 307 MET . 26827 1 45 308 GLY . 26827 1 46 309 GLY . 26827 1 47 310 GLY . 26827 1 48 311 MET . 26827 1 49 312 ASN . 26827 1 50 313 PHE . 26827 1 51 314 GLY . 26827 1 52 315 ALA . 26827 1 53 316 PHE . 26827 1 54 317 SER . 26827 1 55 318 ILE . 26827 1 56 319 ASN . 26827 1 57 320 PRO . 26827 1 58 321 VAL . 26827 1 59 322 MET . 26827 1 60 323 MET . 26827 1 61 324 ALA . 26827 1 62 325 ALA . 26827 1 63 326 ALA . 26827 1 64 327 GLN . 26827 1 65 328 ALA . 26827 1 66 329 ALA . 26827 1 67 330 LEU . 26827 1 68 331 GLN . 26827 1 69 332 SER . 26827 1 70 333 SER . 26827 1 71 334 TRP . 26827 1 72 335 GLY . 26827 1 73 336 MET . 26827 1 74 337 MET . 26827 1 75 338 GLY . 26827 1 76 339 MET . 26827 1 77 340 LEU . 26827 1 78 341 ALA . 26827 1 79 342 SER . 26827 1 80 343 GLN . 26827 1 81 344 GLN . 26827 1 82 345 ASN . 26827 1 83 346 GLN . 26827 1 84 347 SER . 26827 1 85 348 GLY . 26827 1 86 349 PRO . 26827 1 87 350 SER . 26827 1 88 351 GLY . 26827 1 89 352 ASN . 26827 1 90 353 ASN . 26827 1 91 354 GLN . 26827 1 92 355 ASN . 26827 1 93 356 GLN . 26827 1 94 357 GLY . 26827 1 95 358 ASN . 26827 1 96 359 MET . 26827 1 97 360 GLN . 26827 1 98 361 ARG . 26827 1 99 362 GLU . 26827 1 100 363 PRO . 26827 1 101 364 ASN . 26827 1 102 365 GLN . 26827 1 103 366 ALA . 26827 1 104 367 PHE . 26827 1 105 368 GLY . 26827 1 106 369 SER . 26827 1 107 370 GLY . 26827 1 108 371 ASN . 26827 1 109 372 ASN . 26827 1 110 373 SER . 26827 1 111 374 TYR . 26827 1 112 375 SER . 26827 1 113 376 GLY . 26827 1 114 377 SER . 26827 1 115 378 ASN . 26827 1 116 379 SER . 26827 1 117 380 GLY . 26827 1 118 381 ALA . 26827 1 119 382 ALA . 26827 1 120 383 ILE . 26827 1 121 384 GLY . 26827 1 122 385 TRP . 26827 1 123 386 GLY . 26827 1 124 387 SER . 26827 1 125 388 ALA . 26827 1 126 389 SER . 26827 1 127 390 ASN . 26827 1 128 391 ALA . 26827 1 129 392 GLY . 26827 1 130 393 SER . 26827 1 131 394 GLY . 26827 1 132 395 SER . 26827 1 133 396 GLY . 26827 1 134 397 PHE . 26827 1 135 398 ASN . 26827 1 136 399 GLY . 26827 1 137 400 GLY . 26827 1 138 401 PHE . 26827 1 139 402 GLY . 26827 1 140 403 SER . 26827 1 141 404 SER . 26827 1 142 405 MET . 26827 1 143 406 ASP . 26827 1 144 407 SER . 26827 1 145 408 LYS . 26827 1 146 409 SER . 26827 1 147 410 SER . 26827 1 148 411 GLY . 26827 1 149 412 TRP . 26827 1 150 413 GLY . 26827 1 151 414 MET . 26827 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26827 1 . HIS 2 2 26827 1 . MET 3 3 26827 1 . ASN 4 4 26827 1 . ARG 5 5 26827 1 . GLN 6 6 26827 1 . LEU 7 7 26827 1 . GLU 8 8 26827 1 . ARG 9 9 26827 1 . SER 10 10 26827 1 . GLY 11 11 26827 1 . ARG 12 12 26827 1 . PHE 13 13 26827 1 . GLY 14 14 26827 1 . GLY 15 15 26827 1 . ASN 16 16 26827 1 . PRO 17 17 26827 1 . GLY 18 18 26827 1 . GLY 19 19 26827 1 . PHE 20 20 26827 1 . GLY 21 21 26827 1 . ASN 22 22 26827 1 . GLN 23 23 26827 1 . GLY 24 24 26827 1 . GLY 25 25 26827 1 . PHE 26 26 26827 1 . GLY 27 27 26827 1 . ASN 28 28 26827 1 . SER 29 29 26827 1 . ARG 30 30 26827 1 . GLY 31 31 26827 1 . GLY 32 32 26827 1 . GLY 33 33 26827 1 . ALA 34 34 26827 1 . GLY 35 35 26827 1 . LEU 36 36 26827 1 . GLY 37 37 26827 1 . ASN 38 38 26827 1 . ASN 39 39 26827 1 . GLN 40 40 26827 1 . GLY 41 41 26827 1 . SER 42 42 26827 1 . ASN 43 43 26827 1 . MET 44 44 26827 1 . GLY 45 45 26827 1 . GLY 46 46 26827 1 . GLY 47 47 26827 1 . MET 48 48 26827 1 . ASN 49 49 26827 1 . PHE 50 50 26827 1 . GLY 51 51 26827 1 . ALA 52 52 26827 1 . PHE 53 53 26827 1 . SER 54 54 26827 1 . ILE 55 55 26827 1 . ASN 56 56 26827 1 . PRO 57 57 26827 1 . VAL 58 58 26827 1 . MET 59 59 26827 1 . MET 60 60 26827 1 . ALA 61 61 26827 1 . ALA 62 62 26827 1 . ALA 63 63 26827 1 . GLN 64 64 26827 1 . ALA 65 65 26827 1 . ALA 66 66 26827 1 . LEU 67 67 26827 1 . GLN 68 68 26827 1 . SER 69 69 26827 1 . SER 70 70 26827 1 . TRP 71 71 26827 1 . GLY 72 72 26827 1 . MET 73 73 26827 1 . MET 74 74 26827 1 . GLY 75 75 26827 1 . MET 76 76 26827 1 . LEU 77 77 26827 1 . ALA 78 78 26827 1 . SER 79 79 26827 1 . GLN 80 80 26827 1 . GLN 81 81 26827 1 . ASN 82 82 26827 1 . GLN 83 83 26827 1 . SER 84 84 26827 1 . GLY 85 85 26827 1 . PRO 86 86 26827 1 . SER 87 87 26827 1 . GLY 88 88 26827 1 . ASN 89 89 26827 1 . ASN 90 90 26827 1 . GLN 91 91 26827 1 . ASN 92 92 26827 1 . GLN 93 93 26827 1 . GLY 94 94 26827 1 . ASN 95 95 26827 1 . MET 96 96 26827 1 . GLN 97 97 26827 1 . ARG 98 98 26827 1 . GLU 99 99 26827 1 . PRO 100 100 26827 1 . ASN 101 101 26827 1 . GLN 102 102 26827 1 . ALA 103 103 26827 1 . PHE 104 104 26827 1 . GLY 105 105 26827 1 . SER 106 106 26827 1 . GLY 107 107 26827 1 . ASN 108 108 26827 1 . ASN 109 109 26827 1 . SER 110 110 26827 1 . TYR 111 111 26827 1 . SER 112 112 26827 1 . GLY 113 113 26827 1 . SER 114 114 26827 1 . ASN 115 115 26827 1 . SER 116 116 26827 1 . GLY 117 117 26827 1 . ALA 118 118 26827 1 . ALA 119 119 26827 1 . ILE 120 120 26827 1 . GLY 121 121 26827 1 . TRP 122 122 26827 1 . GLY 123 123 26827 1 . SER 124 124 26827 1 . ALA 125 125 26827 1 . SER 126 126 26827 1 . ASN 127 127 26827 1 . ALA 128 128 26827 1 . GLY 129 129 26827 1 . SER 130 130 26827 1 . GLY 131 131 26827 1 . SER 132 132 26827 1 . GLY 133 133 26827 1 . PHE 134 134 26827 1 . ASN 135 135 26827 1 . GLY 136 136 26827 1 . GLY 137 137 26827 1 . PHE 138 138 26827 1 . GLY 139 139 26827 1 . SER 140 140 26827 1 . SER 141 141 26827 1 . MET 142 142 26827 1 . ASP 143 143 26827 1 . SER 144 144 26827 1 . LYS 145 145 26827 1 . SER 146 146 26827 1 . SER 147 147 26827 1 . GLY 148 148 26827 1 . TRP 149 149 26827 1 . GLY 150 150 26827 1 . MET 151 151 26827 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26827 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $A321V_TDP-43_267-414 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26827 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26827 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $A321V_TDP-43_267-414 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJ411 . . . 26827 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Sample.Sf_category sample _Sample.Sf_framecode sample-1 _Sample.Entry_ID 26827 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'A321V TDP-43_267-414' '[U-99% 13C; U-99% 15N]' . . 1 $A321V_TDP-43_267-414 . . 20 . . uM . . . . 26827 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 26827 1 stop_ save_ ####################### # Sample conditions # ####################### save_283_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 283_K _Sample_condition_list.Entry_ID 26827 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . pH 26827 1 pressure 1 . atm 26827 1 temperature 283 . K 26827 1 stop_ save_ save_298_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 298_K _Sample_condition_list.Entry_ID 26827 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . pH 26827 2 pressure 1 . atm 26827 2 temperature 298 . K 26827 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26827 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26827 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26827 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26827 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26827 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26827 2 'peak picking' 26827 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26827 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26827 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26827 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_III_850_MHz_1H _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance_III_850_MHz_1H _NMR_spectrometer.Entry_ID 26827 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_Bruker_Avance_II_500_MHz_1H _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance_II_500_MHz_1H _NMR_spectrometer.Entry_ID 26827 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26827 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Bruker_Avance_III_850_MHz_1H Bruker Avance . 850 'TCI cryoprobe' . . 26827 1 2 Bruker_Avance_II_500_MHz_1H Bruker Avance . 500 'TCI cryoprobe' . . 26827 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26827 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample-1 isotropic . . 2 $298_K . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 26827 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample-1 isotropic . . 2 $298_K . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 26827 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample-1 isotropic . . 2 $298_K . . . 1 $Bruker_Avance_III_850_MHz_1H . . . . . . . . . . . . . . . . 26827 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26827 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26827 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26827 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26827 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_cs-A321V_TDP-43_267-414 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs-A321V_TDP-43_267-414 _Assigned_chem_shift_list.Entry_ID 26827 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $298_K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26827 1 2 '3D HNCACB' . . . 26827 1 3 '3D CBCA(CO)NH' . . . 26827 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 26827 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 ARG CA C 13 56.447 0.000 . . . . . . 268 R CA . 26827 1 2 . 1 1 5 5 ARG CB C 13 30.583 0.020 . . . . . . 268 R CB . 26827 1 3 . 1 1 6 6 GLN H H 1 8.408 0.001 . . . . . . 269 Q H . 26827 1 4 . 1 1 6 6 GLN CA C 13 56.264 0.035 . . . . . . 269 Q CA . 26827 1 5 . 1 1 6 6 GLN CB C 13 29.156 0.015 . . . . . . 269 Q CB . 26827 1 6 . 1 1 6 6 GLN N N 15 121.111 0.012 . . . . . . 269 Q N . 26827 1 7 . 1 1 7 7 LEU H H 1 8.204 0.002 . . . . . . 270 L H . 26827 1 8 . 1 1 7 7 LEU CA C 13 55.378 0.047 . . . . . . 270 L CA . 26827 1 9 . 1 1 7 7 LEU CB C 13 42.274 0.024 . . . . . . 270 L CB . 26827 1 10 . 1 1 7 7 LEU N N 15 122.942 0.022 . . . . . . 270 L N . 26827 1 11 . 1 1 8 8 GLU H H 1 8.329 0.001 . . . . . . 271 E H . 26827 1 12 . 1 1 8 8 GLU CA C 13 56.778 0.028 . . . . . . 271 E CA . 26827 1 13 . 1 1 8 8 GLU CB C 13 30.204 0.001 . . . . . . 271 E CB . 26827 1 14 . 1 1 8 8 GLU N N 15 121.856 0.012 . . . . . . 271 E N . 26827 1 15 . 1 1 9 9 ARG H H 1 8.370 0.001 . . . . . . 272 R H . 26827 1 16 . 1 1 9 9 ARG CA C 13 56.330 0.101 . . . . . . 272 R CA . 26827 1 17 . 1 1 9 9 ARG CB C 13 30.616 0.034 . . . . . . 272 R CB . 26827 1 18 . 1 1 9 9 ARG N N 15 121.860 0.008 . . . . . . 272 R N . 26827 1 19 . 1 1 10 10 SER H H 1 8.280 0.001 . . . . . . 273 S H . 26827 1 20 . 1 1 10 10 SER CA C 13 58.557 0.000 . . . . . . 273 S CA . 26827 1 21 . 1 1 10 10 SER CB C 13 63.991 0.000 . . . . . . 273 S CB . 26827 1 22 . 1 1 10 10 SER N N 15 116.331 0.005 . . . . . . 273 S N . 26827 1 23 . 1 1 11 11 GLY CA C 13 45.398 0.025 . . . . . . 274 G CA . 26827 1 24 . 1 1 12 12 ARG H H 1 8.071 0.001 . . . . . . 275 R H . 26827 1 25 . 1 1 12 12 ARG CA C 13 56.325 0.058 . . . . . . 275 R CA . 26827 1 26 . 1 1 12 12 ARG CB C 13 30.651 0.027 . . . . . . 275 R CB . 26827 1 27 . 1 1 12 12 ARG N N 15 120.353 0.004 . . . . . . 275 R N . 26827 1 28 . 1 1 13 13 PHE H H 1 8.316 0.001 . . . . . . 276 F H . 26827 1 29 . 1 1 13 13 PHE CA C 13 57.584 0.038 . . . . . . 276 F CA . 26827 1 30 . 1 1 13 13 PHE CB C 13 39.429 0.014 . . . . . . 276 F CB . 26827 1 31 . 1 1 13 13 PHE N N 15 120.886 0.016 . . . . . . 276 F N . 26827 1 32 . 1 1 14 14 GLY H H 1 8.269 0.002 . . . . . . 277 G H . 26827 1 33 . 1 1 14 14 GLY CA C 13 45.383 0.044 . . . . . . 277 G CA . 26827 1 34 . 1 1 14 14 GLY N N 15 110.723 0.024 . . . . . . 277 G N . 26827 1 35 . 1 1 15 15 GLY H H 1 7.895 0.001 . . . . . . 278 G H . 26827 1 36 . 1 1 15 15 GLY CA C 13 44.983 0.047 . . . . . . 278 G CA . 26827 1 37 . 1 1 15 15 GLY N N 15 107.825 0.000 . . . . . . 278 G N . 26827 1 38 . 1 1 16 16 ASN H H 1 8.338 0.001 . . . . . . 279 N H . 26827 1 39 . 1 1 16 16 ASN CA C 13 51.358 0.000 . . . . . . 279 N CA . 26827 1 40 . 1 1 16 16 ASN CB C 13 38.864 0.000 . . . . . . 279 N CB . 26827 1 41 . 1 1 16 16 ASN N N 15 119.025 0.006 . . . . . . 279 N N . 26827 1 42 . 1 1 17 17 PRO CA C 13 63.853 0.030 . . . . . . 280 P CA . 26827 1 43 . 1 1 17 17 PRO CB C 13 31.882 0.001 . . . . . . 280 P CB . 26827 1 44 . 1 1 18 18 GLY H H 1 8.386 0.001 . . . . . . 281 G H . 26827 1 45 . 1 1 18 18 GLY CA C 13 45.358 0.062 . . . . . . 281 G CA . 26827 1 46 . 1 1 18 18 GLY N N 15 108.613 0.010 . . . . . . 281 G N . 26827 1 47 . 1 1 19 19 GLY H H 1 8.034 0.000 . . . . . . 282 G H . 26827 1 48 . 1 1 19 19 GLY CA C 13 45.176 0.017 . . . . . . 282 G CA . 26827 1 49 . 1 1 19 19 GLY N N 15 108.121 0.018 . . . . . . 282 G N . 26827 1 50 . 1 1 20 20 PHE H H 1 8.138 0.001 . . . . . . 283 F H . 26827 1 51 . 1 1 20 20 PHE CA C 13 58.003 0.000 . . . . . . 283 F CA . 26827 1 52 . 1 1 20 20 PHE CB C 13 39.586 0.000 . . . . . . 283 F CB . 26827 1 53 . 1 1 20 20 PHE N N 15 119.714 0.014 . . . . . . 283 F N . 26827 1 54 . 1 1 21 21 GLY CA C 13 45.442 0.016 . . . . . . 284 G CA . 26827 1 55 . 1 1 22 22 ASN H H 1 8.271 0.004 . . . . . . 285 N H . 26827 1 56 . 1 1 22 22 ASN CA C 13 53.327 0.059 . . . . . . 285 N CA . 26827 1 57 . 1 1 22 22 ASN CB C 13 38.793 0.012 . . . . . . 285 N CB . 26827 1 58 . 1 1 22 22 ASN N N 15 118.580 0.068 . . . . . . 285 N N . 26827 1 59 . 1 1 23 23 GLN H H 1 8.453 0.001 . . . . . . 286 Q H . 26827 1 60 . 1 1 23 23 GLN CA C 13 56.246 0.020 . . . . . . 286 Q CA . 26827 1 61 . 1 1 23 23 GLN CB C 13 29.200 0.024 . . . . . . 286 Q CB . 26827 1 62 . 1 1 23 23 GLN N N 15 120.481 0.011 . . . . . . 286 Q N . 26827 1 63 . 1 1 24 24 GLY H H 1 8.382 0.004 . . . . . . 287 G H . 26827 1 64 . 1 1 24 24 GLY CA C 13 45.457 0.038 . . . . . . 287 G CA . 26827 1 65 . 1 1 24 24 GLY N N 15 109.429 0.031 . . . . . . 287 G N . 26827 1 66 . 1 1 25 25 GLY H H 1 8.034 0.000 . . . . . . 288 G H . 26827 1 67 . 1 1 25 25 GLY CA C 13 45.169 0.025 . . . . . . 288 G CA . 26827 1 68 . 1 1 25 25 GLY N N 15 108.121 0.018 . . . . . . 288 G N . 26827 1 69 . 1 1 26 26 PHE H H 1 8.141 0.004 . . . . . . 289 F H . 26827 1 70 . 1 1 26 26 PHE CA C 13 58.003 0.000 . . . . . . 289 F CA . 26827 1 71 . 1 1 26 26 PHE CB C 13 39.586 0.000 . . . . . . 289 F CB . 26827 1 72 . 1 1 26 26 PHE N N 15 119.698 0.024 . . . . . . 289 F N . 26827 1 73 . 1 1 27 27 GLY CA C 13 45.442 0.016 . . . . . . 290 G CA . 26827 1 74 . 1 1 28 28 ASN H H 1 8.273 0.000 . . . . . . 291 N H . 26827 1 75 . 1 1 28 28 ASN CA C 13 53.175 0.106 . . . . . . 291 N CA . 26827 1 76 . 1 1 28 28 ASN CB C 13 38.920 0.080 . . . . . . 291 N CB . 26827 1 77 . 1 1 28 28 ASN N N 15 118.556 0.022 . . . . . . 291 N N . 26827 1 78 . 1 1 29 29 SER H H 1 8.311 0.001 . . . . . . 292 S H . 26827 1 79 . 1 1 29 29 SER CA C 13 58.757 0.031 . . . . . . 292 S CA . 26827 1 80 . 1 1 29 29 SER CB C 13 63.783 0.025 . . . . . . 292 S CB . 26827 1 81 . 1 1 29 29 SER N N 15 116.166 0.007 . . . . . . 292 S N . 26827 1 82 . 1 1 30 30 ARG H H 1 8.370 0.001 . . . . . . 293 R H . 26827 1 83 . 1 1 30 30 ARG CA C 13 56.297 0.037 . . . . . . 293 R CA . 26827 1 84 . 1 1 30 30 ARG CB C 13 30.505 0.044 . . . . . . 293 R CB . 26827 1 85 . 1 1 30 30 ARG N N 15 122.438 0.009 . . . . . . 293 R N . 26827 1 86 . 1 1 31 31 GLY H H 1 8.324 0.001 . . . . . . 294 G H . 26827 1 87 . 1 1 31 31 GLY CA C 13 45.330 0.002 . . . . . . 294 G CA . 26827 1 88 . 1 1 31 31 GLY N N 15 109.471 0.015 . . . . . . 294 G N . 26827 1 89 . 1 1 32 32 GLY H H 1 8.263 0.008 . . . . . . 295 G H . 26827 1 90 . 1 1 32 32 GLY CA C 13 45.367 0.035 . . . . . . 295 G CA . 26827 1 91 . 1 1 32 32 GLY N N 15 108.585 0.054 . . . . . . 295 G N . 26827 1 92 . 1 1 33 33 GLY H H 1 8.275 0.000 . . . . . . 296 G H . 26827 1 93 . 1 1 33 33 GLY CA C 13 45.265 0.047 . . . . . . 296 G CA . 26827 1 94 . 1 1 33 33 GLY N N 15 108.518 0.007 . . . . . . 296 G N . 26827 1 95 . 1 1 34 34 ALA H H 1 8.234 0.000 . . . . . . 297 A H . 26827 1 96 . 1 1 34 34 ALA CA C 13 52.595 0.034 . . . . . . 297 A CA . 26827 1 97 . 1 1 34 34 ALA CB C 13 19.263 0.019 . . . . . . 297 A CB . 26827 1 98 . 1 1 34 34 ALA N N 15 123.626 0.005 . . . . . . 297 A N . 26827 1 99 . 1 1 35 35 GLY H H 1 8.357 0.001 . . . . . . 298 G H . 26827 1 100 . 1 1 35 35 GLY CA C 13 45.368 0.014 . . . . . . 298 G CA . 26827 1 101 . 1 1 35 35 GLY N N 15 107.961 0.007 . . . . . . 298 G N . 26827 1 102 . 1 1 36 36 LEU H H 1 8.097 0.001 . . . . . . 299 L H . 26827 1 103 . 1 1 36 36 LEU CA C 13 55.221 0.032 . . . . . . 299 L CA . 26827 1 104 . 1 1 36 36 LEU CB C 13 42.373 0.047 . . . . . . 299 L CB . 26827 1 105 . 1 1 36 36 LEU N N 15 121.285 0.012 . . . . . . 299 L N . 26827 1 106 . 1 1 37 37 GLY H H 1 8.414 0.002 . . . . . . 300 G H . 26827 1 107 . 1 1 37 37 GLY CA C 13 45.453 0.000 . . . . . . 300 G CA . 26827 1 108 . 1 1 37 37 GLY N N 15 109.110 0.018 . . . . . . 300 G N . 26827 1 109 . 1 1 38 38 ASN CA C 13 53.164 0.000 . . . . . . 301 N CA . 26827 1 110 . 1 1 38 38 ASN CB C 13 38.796 0.000 . . . . . . 301 N CB . 26827 1 111 . 1 1 39 39 ASN H H 1 8.460 0.002 . . . . . . 302 N H . 26827 1 112 . 1 1 39 39 ASN CA C 13 53.441 0.041 . . . . . . 302 N CA . 26827 1 113 . 1 1 39 39 ASN CB C 13 38.689 0.031 . . . . . . 302 N CB . 26827 1 114 . 1 1 39 39 ASN N N 15 119.011 0.007 . . . . . . 302 N N . 26827 1 115 . 1 1 40 40 GLN H H 1 8.337 0.001 . . . . . . 303 Q H . 26827 1 116 . 1 1 40 40 GLN CA C 13 56.261 0.032 . . . . . . 303 Q CA . 26827 1 117 . 1 1 40 40 GLN CB C 13 29.241 0.037 . . . . . . 303 Q CB . 26827 1 118 . 1 1 40 40 GLN N N 15 120.376 0.011 . . . . . . 303 Q N . 26827 1 119 . 1 1 41 41 GLY H H 1 8.386 0.006 . . . . . . 304 G H . 26827 1 120 . 1 1 41 41 GLY CA C 13 45.495 0.000 . . . . . . 304 G CA . 26827 1 121 . 1 1 41 41 GLY N N 15 109.471 0.016 . . . . . . 304 G N . 26827 1 122 . 1 1 42 42 SER CA C 13 58.383 0.000 . . . . . . 305 S CA . 26827 1 123 . 1 1 42 42 SER CB C 13 63.965 0.063 . . . . . . 305 S CB . 26827 1 124 . 1 1 43 43 ASN H H 1 8.495 0.002 . . . . . . 306 N H . 26827 1 125 . 1 1 43 43 ASN CA C 13 53.380 0.069 . . . . . . 306 N CA . 26827 1 126 . 1 1 43 43 ASN CB C 13 38.555 0.018 . . . . . . 306 N CB . 26827 1 127 . 1 1 43 43 ASN N N 15 120.423 0.009 . . . . . . 306 N N . 26827 1 128 . 1 1 44 44 MET H H 1 8.305 0.003 . . . . . . 307 M H . 26827 1 129 . 1 1 44 44 MET CA C 13 55.707 0.058 . . . . . . 307 M CA . 26827 1 130 . 1 1 44 44 MET CB C 13 32.567 0.045 . . . . . . 307 M CB . 26827 1 131 . 1 1 44 44 MET N N 15 120.308 0.062 . . . . . . 307 M N . 26827 1 132 . 1 1 45 45 GLY H H 1 8.374 0.001 . . . . . . 308 G H . 26827 1 133 . 1 1 45 45 GLY CA C 13 45.496 0.002 . . . . . . 308 G CA . 26827 1 134 . 1 1 45 45 GLY N N 15 109.546 0.034 . . . . . . 308 G N . 26827 1 135 . 1 1 46 46 GLY H H 1 8.234 0.000 . . . . . . 309 G H . 26827 1 136 . 1 1 46 46 GLY CA C 13 45.389 0.059 . . . . . . 309 G CA . 26827 1 137 . 1 1 46 46 GLY N N 15 108.583 0.003 . . . . . . 309 G N . 26827 1 138 . 1 1 47 47 GLY H H 1 8.291 0.000 . . . . . . 310 G H . 26827 1 139 . 1 1 47 47 GLY CA C 13 45.280 0.010 . . . . . . 310 G CA . 26827 1 140 . 1 1 47 47 GLY N N 15 108.769 0.004 . . . . . . 310 G N . 26827 1 141 . 1 1 48 48 MET H H 1 8.176 0.000 . . . . . . 311 M H . 26827 1 142 . 1 1 48 48 MET CA C 13 55.423 0.044 . . . . . . 311 M CA . 26827 1 143 . 1 1 48 48 MET CB C 13 32.779 0.024 . . . . . . 311 M CB . 26827 1 144 . 1 1 48 48 MET N N 15 119.359 0.010 . . . . . . 311 M N . 26827 1 145 . 1 1 49 49 ASN H H 1 8.320 0.000 . . . . . . 312 N H . 26827 1 146 . 1 1 49 49 ASN CA C 13 53.005 0.072 . . . . . . 312 N CA . 26827 1 147 . 1 1 49 49 ASN CB C 13 38.789 0.012 . . . . . . 312 N CB . 26827 1 148 . 1 1 49 49 ASN N N 15 119.388 0.018 . . . . . . 312 N N . 26827 1 149 . 1 1 50 50 PHE H H 1 8.209 0.001 . . . . . . 313 F H . 26827 1 150 . 1 1 50 50 PHE CA C 13 58.167 0.035 . . . . . . 313 F CA . 26827 1 151 . 1 1 50 50 PHE CB C 13 39.327 0.038 . . . . . . 313 F CB . 26827 1 152 . 1 1 50 50 PHE N N 15 120.864 0.004 . . . . . . 313 F N . 26827 1 153 . 1 1 51 51 GLY H H 1 8.281 0.001 . . . . . . 314 G H . 26827 1 154 . 1 1 51 51 GLY CA C 13 45.455 0.011 . . . . . . 314 G CA . 26827 1 155 . 1 1 51 51 GLY N N 15 109.904 0.025 . . . . . . 314 G N . 26827 1 156 . 1 1 52 52 ALA H H 1 7.992 0.002 . . . . . . 315 A H . 26827 1 157 . 1 1 52 52 ALA CA C 13 52.663 0.058 . . . . . . 315 A CA . 26827 1 158 . 1 1 52 52 ALA CB C 13 19.067 0.032 . . . . . . 315 A CB . 26827 1 159 . 1 1 52 52 ALA N N 15 123.561 0.006 . . . . . . 315 A N . 26827 1 160 . 1 1 53 53 PHE H H 1 8.038 0.002 . . . . . . 316 F H . 26827 1 161 . 1 1 53 53 PHE CA C 13 57.556 0.009 . . . . . . 316 F CA . 26827 1 162 . 1 1 53 53 PHE CB C 13 39.500 0.030 . . . . . . 316 F CB . 26827 1 163 . 1 1 53 53 PHE N N 15 118.224 0.009 . . . . . . 316 F N . 26827 1 164 . 1 1 54 54 SER H H 1 8.015 0.002 . . . . . . 317 S H . 26827 1 165 . 1 1 54 54 SER CA C 13 58.152 0.003 . . . . . . 317 S CA . 26827 1 166 . 1 1 54 54 SER CB C 13 64.004 0.033 . . . . . . 317 S CB . 26827 1 167 . 1 1 54 54 SER N N 15 116.631 0.012 . . . . . . 317 S N . 26827 1 168 . 1 1 55 55 ILE H H 1 8.001 0.002 . . . . . . 318 I H . 26827 1 169 . 1 1 55 55 ILE CA C 13 60.982 0.070 . . . . . . 318 I CA . 26827 1 170 . 1 1 55 55 ILE CB C 13 38.927 0.041 . . . . . . 318 I CB . 26827 1 171 . 1 1 55 55 ILE N N 15 121.342 0.017 . . . . . . 318 I N . 26827 1 172 . 1 1 56 56 ASN H H 1 8.286 0.001 . . . . . . 319 N H . 26827 1 173 . 1 1 56 56 ASN CA C 13 51.234 0.000 . . . . . . 319 N CA . 26827 1 174 . 1 1 56 56 ASN CB C 13 38.937 0.000 . . . . . . 319 N CB . 26827 1 175 . 1 1 56 56 ASN N N 15 123.333 0.002 . . . . . . 319 N N . 26827 1 176 . 1 1 57 57 PRO CA C 13 64.190 0.000 . . . . . . 320 P CA . 26827 1 177 . 1 1 57 57 PRO CB C 13 32.178 0.000 . . . . . . 320 P CB . 26827 1 178 . 1 1 58 58 VAL H H 1 7.932 0.001 . . . . . . 321 V H . 26827 1 179 . 1 1 58 58 VAL CA C 13 63.887 0.099 . . . . . . 321 V CA . 26827 1 180 . 1 1 58 58 VAL CB C 13 32.085 0.061 . . . . . . 321 V CB . 26827 1 181 . 1 1 58 58 VAL N N 15 119.089 0.006 . . . . . . 321 V N . 26827 1 182 . 1 1 59 59 MET H H 1 8.008 0.002 . . . . . . 322 M H . 26827 1 183 . 1 1 59 59 MET CA C 13 56.184 0.030 . . . . . . 322 M CA . 26827 1 184 . 1 1 59 59 MET CB C 13 32.530 0.028 . . . . . . 322 M CB . 26827 1 185 . 1 1 59 59 MET N N 15 121.836 0.016 . . . . . . 322 M N . 26827 1 186 . 1 1 60 60 MET H H 1 8.168 0.001 . . . . . . 323 M H . 26827 1 187 . 1 1 60 60 MET CA C 13 56.587 0.064 . . . . . . 323 M CA . 26827 1 188 . 1 1 60 60 MET CB C 13 32.829 0.032 . . . . . . 323 M CB . 26827 1 189 . 1 1 60 60 MET N N 15 120.824 0.009 . . . . . . 323 M N . 26827 1 190 . 1 1 61 61 ALA H H 1 8.151 0.001 . . . . . . 324 A H . 26827 1 191 . 1 1 61 61 ALA CA C 13 53.585 0.016 . . . . . . 324 A CA . 26827 1 192 . 1 1 61 61 ALA CB C 13 18.626 0.029 . . . . . . 324 A CB . 26827 1 193 . 1 1 61 61 ALA N N 15 123.842 0.020 . . . . . . 324 A N . 26827 1 194 . 1 1 62 62 ALA H H 1 8.092 0.001 . . . . . . 325 A H . 26827 1 195 . 1 1 62 62 ALA CA C 13 53.656 0.009 . . . . . . 325 A CA . 26827 1 196 . 1 1 62 62 ALA CB C 13 18.626 0.001 . . . . . . 325 A CB . 26827 1 197 . 1 1 62 62 ALA N N 15 122.360 0.016 . . . . . . 325 A N . 26827 1 198 . 1 1 63 63 ALA H H 1 8.088 0.001 . . . . . . 326 A H . 26827 1 199 . 1 1 63 63 ALA CA C 13 53.597 0.025 . . . . . . 326 A CA . 26827 1 200 . 1 1 63 63 ALA CB C 13 18.609 0.040 . . . . . . 326 A CB . 26827 1 201 . 1 1 63 63 ALA N N 15 122.076 0.056 . . . . . . 326 A N . 26827 1 202 . 1 1 64 64 GLN H H 1 8.064 0.002 . . . . . . 327 Q H . 26827 1 203 . 1 1 64 64 GLN CA C 13 57.111 0.036 . . . . . . 327 Q CA . 26827 1 204 . 1 1 64 64 GLN CB C 13 28.910 0.022 . . . . . . 327 Q CB . 26827 1 205 . 1 1 64 64 GLN N N 15 118.190 0.020 . . . . . . 327 Q N . 26827 1 206 . 1 1 65 65 ALA H H 1 8.082 0.001 . . . . . . 328 A H . 26827 1 207 . 1 1 65 65 ALA CA C 13 53.684 0.024 . . . . . . 328 A CA . 26827 1 208 . 1 1 65 65 ALA CB C 13 18.625 0.004 . . . . . . 328 A CB . 26827 1 209 . 1 1 65 65 ALA N N 15 123.357 0.015 . . . . . . 328 A N . 26827 1 210 . 1 1 66 66 ALA H H 1 7.943 0.002 . . . . . . 329 A H . 26827 1 211 . 1 1 66 66 ALA CA C 13 53.280 0.047 . . . . . . 329 A CA . 26827 1 212 . 1 1 66 66 ALA CB C 13 18.688 0.015 . . . . . . 329 A CB . 26827 1 213 . 1 1 66 66 ALA N N 15 121.283 0.006 . . . . . . 329 A N . 26827 1 214 . 1 1 67 67 LEU H H 1 7.855 0.001 . . . . . . 330 L H . 26827 1 215 . 1 1 67 67 LEU CA C 13 55.921 0.039 . . . . . . 330 L CA . 26827 1 216 . 1 1 67 67 LEU CB C 13 42.134 0.006 . . . . . . 330 L CB . 26827 1 217 . 1 1 67 67 LEU N N 15 119.891 0.010 . . . . . . 330 L N . 26827 1 218 . 1 1 68 68 GLN H H 1 8.060 0.001 . . . . . . 331 Q H . 26827 1 219 . 1 1 68 68 GLN CA C 13 56.554 0.061 . . . . . . 331 Q CA . 26827 1 220 . 1 1 68 68 GLN CB C 13 28.976 0.021 . . . . . . 331 Q CB . 26827 1 221 . 1 1 68 68 GLN N N 15 119.310 0.015 . . . . . . 331 Q N . 26827 1 222 . 1 1 69 69 SER H H 1 8.121 0.002 . . . . . . 332 S H . 26827 1 223 . 1 1 69 69 SER CA C 13 58.931 0.015 . . . . . . 332 S CA . 26827 1 224 . 1 1 69 69 SER CB C 13 63.707 0.023 . . . . . . 332 S CB . 26827 1 225 . 1 1 69 69 SER N N 15 115.556 0.012 . . . . . . 332 S N . 26827 1 226 . 1 1 70 70 SER H H 1 8.126 0.001 . . . . . . 333 S H . 26827 1 227 . 1 1 70 70 SER CA C 13 58.955 0.059 . . . . . . 333 S CA . 26827 1 228 . 1 1 70 70 SER CB C 13 63.625 0.048 . . . . . . 333 S CB . 26827 1 229 . 1 1 70 70 SER N N 15 117.189 0.009 . . . . . . 333 S N . 26827 1 230 . 1 1 71 71 TRP H H 1 8.033 0.002 . . . . . . 334 W H . 26827 1 231 . 1 1 71 71 TRP CA C 13 57.910 0.018 . . . . . . 334 W CA . 26827 1 232 . 1 1 71 71 TRP CB C 13 29.389 0.072 . . . . . . 334 W CB . 26827 1 233 . 1 1 71 71 TRP N N 15 122.410 0.009 . . . . . . 334 W N . 26827 1 234 . 1 1 72 72 GLY H H 1 8.168 0.002 . . . . . . 335 G H . 26827 1 235 . 1 1 72 72 GLY CA C 13 45.742 0.037 . . . . . . 335 G CA . 26827 1 236 . 1 1 72 72 GLY N N 15 109.308 0.012 . . . . . . 335 G N . 26827 1 237 . 1 1 73 73 MET H H 1 8.046 0.002 . . . . . . 336 M H . 26827 1 238 . 1 1 73 73 MET CA C 13 56.021 0.024 . . . . . . 336 M CA . 26827 1 239 . 1 1 73 73 MET CB C 13 32.650 0.156 . . . . . . 336 M CB . 26827 1 240 . 1 1 73 73 MET N N 15 119.593 0.032 . . . . . . 336 M N . 26827 1 241 . 1 1 74 74 MET H H 1 8.267 0.000 . . . . . . 337 M H . 26827 1 242 . 1 1 74 74 MET CA C 13 56.197 0.036 . . . . . . 337 M CA . 26827 1 243 . 1 1 74 74 MET CB C 13 32.468 0.091 . . . . . . 337 M CB . 26827 1 244 . 1 1 74 74 MET N N 15 119.760 0.012 . . . . . . 337 M N . 26827 1 245 . 1 1 75 75 GLY H H 1 8.262 0.002 . . . . . . 338 G H . 26827 1 246 . 1 1 75 75 GLY CA C 13 45.715 0.014 . . . . . . 338 G CA . 26827 1 247 . 1 1 75 75 GLY N N 15 109.051 0.006 . . . . . . 338 G N . 26827 1 248 . 1 1 76 76 MET H H 1 8.046 0.002 . . . . . . 339 M H . 26827 1 249 . 1 1 76 76 MET CA C 13 56.002 0.043 . . . . . . 339 M CA . 26827 1 250 . 1 1 76 76 MET CB C 13 32.872 0.053 . . . . . . 339 M CB . 26827 1 251 . 1 1 76 76 MET N N 15 119.620 0.028 . . . . . . 339 M N . 26827 1 252 . 1 1 77 77 LEU H H 1 8.152 0.001 . . . . . . 340 L H . 26827 1 253 . 1 1 77 77 LEU CA C 13 55.497 0.075 . . . . . . 340 L CA . 26827 1 254 . 1 1 77 77 LEU CB C 13 42.257 0.034 . . . . . . 340 L CB . 26827 1 255 . 1 1 77 77 LEU N N 15 122.307 0.005 . . . . . . 340 L N . 26827 1 256 . 1 1 78 78 ALA H H 1 8.195 0.003 . . . . . . 341 A H . 26827 1 257 . 1 1 78 78 ALA CA C 13 53.094 0.011 . . . . . . 341 A CA . 26827 1 258 . 1 1 78 78 ALA CB C 13 18.988 0.045 . . . . . . 341 A CB . 26827 1 259 . 1 1 78 78 ALA N N 15 124.058 0.017 . . . . . . 341 A N . 26827 1 260 . 1 1 79 79 SER H H 1 8.083 0.001 . . . . . . 342 S H . 26827 1 261 . 1 1 79 79 SER CA C 13 58.743 0.019 . . . . . . 342 S CA . 26827 1 262 . 1 1 79 79 SER CB C 13 63.670 0.020 . . . . . . 342 S CB . 26827 1 263 . 1 1 79 79 SER N N 15 113.765 0.011 . . . . . . 342 S N . 26827 1 264 . 1 1 80 80 GLN H H 1 8.198 0.002 . . . . . . 343 Q H . 26827 1 265 . 1 1 80 80 GLN CA C 13 56.163 0.044 . . . . . . 343 Q CA . 26827 1 266 . 1 1 80 80 GLN CB C 13 29.276 0.017 . . . . . . 343 Q CB . 26827 1 267 . 1 1 80 80 GLN N N 15 121.404 0.018 . . . . . . 343 Q N . 26827 1 268 . 1 1 81 81 GLN H H 1 8.231 0.000 . . . . . . 344 Q H . 26827 1 269 . 1 1 81 81 GLN CA C 13 56.162 0.031 . . . . . . 344 Q CA . 26827 1 270 . 1 1 81 81 GLN CB C 13 29.322 0.017 . . . . . . 344 Q CB . 26827 1 271 . 1 1 81 81 GLN N N 15 120.304 0.006 . . . . . . 344 Q N . 26827 1 272 . 1 1 82 82 ASN H H 1 8.398 0.003 . . . . . . 345 N H . 26827 1 273 . 1 1 82 82 ASN CA C 13 53.446 0.016 . . . . . . 345 N CA . 26827 1 274 . 1 1 82 82 ASN CB C 13 38.802 0.026 . . . . . . 345 N CB . 26827 1 275 . 1 1 82 82 ASN N N 15 119.234 0.015 . . . . . . 345 N N . 26827 1 276 . 1 1 83 83 GLN H H 1 8.353 0.002 . . . . . . 346 Q H . 26827 1 277 . 1 1 83 83 GLN CA C 13 56.032 0.025 . . . . . . 346 Q CA . 26827 1 278 . 1 1 83 83 GLN CB C 13 29.377 0.006 . . . . . . 346 Q CB . 26827 1 279 . 1 1 83 83 GLN N N 15 120.642 0.016 . . . . . . 346 Q N . 26827 1 280 . 1 1 84 84 SER H H 1 8.337 0.002 . . . . . . 347 S H . 26827 1 281 . 1 1 84 84 SER CA C 13 58.465 0.036 . . . . . . 347 S CA . 26827 1 282 . 1 1 84 84 SER CB C 13 64.084 0.071 . . . . . . 347 S CB . 26827 1 283 . 1 1 84 84 SER N N 15 116.612 0.013 . . . . . . 347 S N . 26827 1 284 . 1 1 85 85 GLY H H 1 8.189 0.000 . . . . . . 348 G H . 26827 1 285 . 1 1 85 85 GLY CA C 13 44.699 0.000 . . . . . . 348 G CA . 26827 1 286 . 1 1 85 85 GLY N N 15 110.454 0.015 . . . . . . 348 G N . 26827 1 287 . 1 1 86 86 PRO CA C 13 63.425 0.000 . . . . . . 349 P CA . 26827 1 288 . 1 1 86 86 PRO CB C 13 32.062 0.001 . . . . . . 349 P CB . 26827 1 289 . 1 1 87 87 SER H H 1 8.444 0.002 . . . . . . 350 S H . 26827 1 290 . 1 1 87 87 SER CA C 13 58.576 0.076 . . . . . . 350 S CA . 26827 1 291 . 1 1 87 87 SER CB C 13 63.930 0.025 . . . . . . 350 S CB . 26827 1 292 . 1 1 87 87 SER N N 15 115.850 0.016 . . . . . . 350 S N . 26827 1 293 . 1 1 88 88 GLY H H 1 8.323 0.000 . . . . . . 351 G H . 26827 1 294 . 1 1 88 88 GLY CA C 13 45.454 0.021 . . . . . . 351 G CA . 26827 1 295 . 1 1 88 88 GLY N N 15 110.355 0.017 . . . . . . 351 G N . 26827 1 296 . 1 1 89 89 ASN H H 1 8.276 0.006 . . . . . . 352 N H . 26827 1 297 . 1 1 89 89 ASN CA C 13 53.236 0.083 . . . . . . 352 N CA . 26827 1 298 . 1 1 89 89 ASN CB C 13 38.821 0.010 . . . . . . 352 N CB . 26827 1 299 . 1 1 89 89 ASN N N 15 118.532 0.030 . . . . . . 352 N N . 26827 1 300 . 1 1 90 90 ASN H H 1 8.432 0.002 . . . . . . 353 N H . 26827 1 301 . 1 1 90 90 ASN CA C 13 53.496 0.024 . . . . . . 353 N CA . 26827 1 302 . 1 1 90 90 ASN CB C 13 38.678 0.027 . . . . . . 353 N CB . 26827 1 303 . 1 1 90 90 ASN N N 15 119.062 0.012 . . . . . . 353 N N . 26827 1 304 . 1 1 91 91 GLN H H 1 8.360 0.003 . . . . . . 354 Q H . 26827 1 305 . 1 1 91 91 GLN CA C 13 56.303 0.017 . . . . . . 354 Q CA . 26827 1 306 . 1 1 91 91 GLN CB C 13 29.123 0.045 . . . . . . 354 Q CB . 26827 1 307 . 1 1 91 91 GLN N N 15 120.032 0.018 . . . . . . 354 Q N . 26827 1 308 . 1 1 92 92 ASN H H 1 8.427 0.003 . . . . . . 355 N H . 26827 1 309 . 1 1 92 92 ASN CA C 13 53.496 0.024 . . . . . . 355 N CA . 26827 1 310 . 1 1 92 92 ASN CB C 13 38.678 0.027 . . . . . . 355 N CB . 26827 1 311 . 1 1 92 92 ASN N N 15 119.039 0.015 . . . . . . 355 N N . 26827 1 312 . 1 1 93 93 GLN H H 1 8.358 0.002 . . . . . . 356 Q H . 26827 1 313 . 1 1 93 93 GLN CA C 13 56.328 0.035 . . . . . . 356 Q CA . 26827 1 314 . 1 1 93 93 GLN CB C 13 29.227 0.054 . . . . . . 356 Q CB . 26827 1 315 . 1 1 93 93 GLN N N 15 120.038 0.015 . . . . . . 356 Q N . 26827 1 316 . 1 1 94 94 GLY H H 1 8.408 0.001 . . . . . . 357 G H . 26827 1 317 . 1 1 94 94 GLY CA C 13 45.446 0.014 . . . . . . 357 G CA . 26827 1 318 . 1 1 94 94 GLY N N 15 109.217 0.032 . . . . . . 357 G N . 26827 1 319 . 1 1 95 95 ASN H H 1 8.272 0.001 . . . . . . 358 N H . 26827 1 320 . 1 1 95 95 ASN CA C 13 53.293 0.028 . . . . . . 358 N CA . 26827 1 321 . 1 1 95 95 ASN CB C 13 38.794 0.066 . . . . . . 358 N CB . 26827 1 322 . 1 1 95 95 ASN N N 15 118.527 0.041 . . . . . . 358 N N . 26827 1 323 . 1 1 96 96 MET H H 1 8.286 0.008 . . . . . . 359 M H . 26827 1 324 . 1 1 96 96 MET CA C 13 55.719 0.020 . . . . . . 359 M CA . 26827 1 325 . 1 1 96 96 MET CB C 13 32.665 0.019 . . . . . . 359 M CB . 26827 1 326 . 1 1 96 96 MET N N 15 120.388 0.048 . . . . . . 359 M N . 26827 1 327 . 1 1 97 97 GLN H H 1 8.330 0.001 . . . . . . 360 Q H . 26827 1 328 . 1 1 97 97 GLN CA C 13 55.904 0.005 . . . . . . 360 Q CA . 26827 1 329 . 1 1 97 97 GLN CB C 13 29.250 0.029 . . . . . . 360 Q CB . 26827 1 330 . 1 1 97 97 GLN N N 15 121.229 0.014 . . . . . . 360 Q N . 26827 1 331 . 1 1 98 98 ARG H H 1 8.288 0.001 . . . . . . 361 R H . 26827 1 332 . 1 1 98 98 ARG CA C 13 55.925 0.046 . . . . . . 361 R CA . 26827 1 333 . 1 1 98 98 ARG CB C 13 31.086 0.071 . . . . . . 361 R CB . 26827 1 334 . 1 1 98 98 ARG N N 15 122.323 0.007 . . . . . . 361 R N . 26827 1 335 . 1 1 99 99 GLU H H 1 8.417 0.001 . . . . . . 362 E H . 26827 1 336 . 1 1 99 99 GLU CA C 13 54.528 0.000 . . . . . . 362 E CA . 26827 1 337 . 1 1 99 99 GLU CB C 13 29.673 0.000 . . . . . . 362 E CB . 26827 1 338 . 1 1 99 99 GLU N N 15 123.159 0.009 . . . . . . 362 E N . 26827 1 339 . 1 1 100 100 PRO CA C 13 63.532 0.046 . . . . . . 363 P CA . 26827 1 340 . 1 1 100 100 PRO CB C 13 31.994 0.005 . . . . . . 363 P CB . 26827 1 341 . 1 1 101 101 ASN H H 1 8.471 0.001 . . . . . . 364 N H . 26827 1 342 . 1 1 101 101 ASN CA C 13 53.474 0.045 . . . . . . 364 N CA . 26827 1 343 . 1 1 101 101 ASN CB C 13 38.597 0.003 . . . . . . 364 N CB . 26827 1 344 . 1 1 101 101 ASN N N 15 117.841 0.004 . . . . . . 364 N N . 26827 1 345 . 1 1 102 102 GLN H H 1 8.212 0.001 . . . . . . 365 Q H . 26827 1 346 . 1 1 102 102 GLN CA C 13 55.928 0.036 . . . . . . 365 Q CA . 26827 1 347 . 1 1 102 102 GLN CB C 13 29.405 0.017 . . . . . . 365 Q CB . 26827 1 348 . 1 1 102 102 GLN N N 15 120.600 0.009 . . . . . . 365 Q N . 26827 1 349 . 1 1 103 103 ALA H H 1 8.222 0.001 . . . . . . 366 A H . 26827 1 350 . 1 1 103 103 ALA CA C 13 52.519 0.023 . . . . . . 366 A CA . 26827 1 351 . 1 1 103 103 ALA CB C 13 19.112 0.010 . . . . . . 366 A CB . 26827 1 352 . 1 1 103 103 ALA N N 15 124.750 0.011 . . . . . . 366 A N . 26827 1 353 . 1 1 104 104 PHE H H 1 8.143 0.001 . . . . . . 367 F H . 26827 1 354 . 1 1 104 104 PHE CA C 13 57.832 0.033 . . . . . . 367 F CA . 26827 1 355 . 1 1 104 104 PHE CB C 13 39.516 0.002 . . . . . . 367 F CB . 26827 1 356 . 1 1 104 104 PHE N N 15 119.300 0.011 . . . . . . 367 F N . 26827 1 357 . 1 1 105 105 GLY H H 1 8.254 0.007 . . . . . . 368 G H . 26827 1 358 . 1 1 105 105 GLY CA C 13 45.402 0.020 . . . . . . 368 G CA . 26827 1 359 . 1 1 105 105 GLY N N 15 110.618 0.044 . . . . . . 368 G N . 26827 1 360 . 1 1 106 106 SER H H 1 8.218 0.002 . . . . . . 369 S H . 26827 1 361 . 1 1 106 106 SER CA C 13 58.571 0.065 . . . . . . 369 S CA . 26827 1 362 . 1 1 106 106 SER CB C 13 63.969 0.022 . . . . . . 369 S CB . 26827 1 363 . 1 1 106 106 SER N N 15 115.511 0.008 . . . . . . 369 S N . 26827 1 364 . 1 1 107 107 GLY H H 1 8.461 0.002 . . . . . . 370 G H . 26827 1 365 . 1 1 107 107 GLY CA C 13 45.459 0.000 . . . . . . 370 G CA . 26827 1 366 . 1 1 107 107 GLY N N 15 110.685 0.087 . . . . . . 370 G N . 26827 1 367 . 1 1 108 108 ASN CA C 13 53.204 0.000 . . . . . . 371 N CA . 26827 1 368 . 1 1 108 108 ASN CB C 13 38.809 0.000 . . . . . . 371 N CB . 26827 1 369 . 1 1 109 109 ASN H H 1 8.403 0.002 . . . . . . 372 N H . 26827 1 370 . 1 1 109 109 ASN CA C 13 53.374 0.050 . . . . . . 372 N CA . 26827 1 371 . 1 1 109 109 ASN CB C 13 38.860 0.017 . . . . . . 372 N CB . 26827 1 372 . 1 1 109 109 ASN N N 15 119.230 0.009 . . . . . . 372 N N . 26827 1 373 . 1 1 110 110 SER H H 1 8.190 0.000 . . . . . . 373 S H . 26827 1 374 . 1 1 110 110 SER CA C 13 58.647 0.072 . . . . . . 373 S CA . 26827 1 375 . 1 1 110 110 SER CB C 13 63.767 0.018 . . . . . . 373 S CB . 26827 1 376 . 1 1 110 110 SER N N 15 115.686 0.015 . . . . . . 373 S N . 26827 1 377 . 1 1 111 111 TYR H H 1 8.180 0.000 . . . . . . 374 Y H . 26827 1 378 . 1 1 111 111 TYR CA C 13 57.990 0.035 . . . . . . 374 Y CA . 26827 1 379 . 1 1 111 111 TYR CB C 13 38.607 0.045 . . . . . . 374 Y CB . 26827 1 380 . 1 1 111 111 TYR N N 15 121.971 0.009 . . . . . . 374 Y N . 26827 1 381 . 1 1 112 112 SER H H 1 8.201 0.001 . . . . . . 375 S H . 26827 1 382 . 1 1 112 112 SER CA C 13 58.295 0.007 . . . . . . 375 S CA . 26827 1 383 . 1 1 112 112 SER CB C 13 63.909 0.021 . . . . . . 375 S CB . 26827 1 384 . 1 1 112 112 SER N N 15 117.828 0.006 . . . . . . 375 S N . 26827 1 385 . 1 1 113 113 GLY H H 1 7.864 0.001 . . . . . . 376 G H . 26827 1 386 . 1 1 113 113 GLY CA C 13 45.387 0.016 . . . . . . 376 G CA . 26827 1 387 . 1 1 113 113 GLY N N 15 110.346 0.010 . . . . . . 376 G N . 26827 1 388 . 1 1 114 114 SER H H 1 8.178 0.004 . . . . . . 377 S H . 26827 1 389 . 1 1 114 114 SER CA C 13 58.483 0.036 . . . . . . 377 S CA . 26827 1 390 . 1 1 114 114 SER CB C 13 63.905 0.050 . . . . . . 377 S CB . 26827 1 391 . 1 1 114 114 SER N N 15 115.396 0.080 . . . . . . 377 S N . 26827 1 392 . 1 1 115 115 ASN H H 1 8.482 0.002 . . . . . . 378 N H . 26827 1 393 . 1 1 115 115 ASN CA C 13 53.300 0.043 . . . . . . 378 N CA . 26827 1 394 . 1 1 115 115 ASN CB C 13 38.805 0.017 . . . . . . 378 N CB . 26827 1 395 . 1 1 115 115 ASN N N 15 120.753 0.008 . . . . . . 378 N N . 26827 1 396 . 1 1 116 116 SER H H 1 8.263 0.001 . . . . . . 379 S H . 26827 1 397 . 1 1 116 116 SER CA C 13 58.882 0.030 . . . . . . 379 S CA . 26827 1 398 . 1 1 116 116 SER CB C 13 63.835 0.042 . . . . . . 379 S CB . 26827 1 399 . 1 1 116 116 SER N N 15 116.006 0.013 . . . . . . 379 S N . 26827 1 400 . 1 1 117 117 GLY H H 1 8.365 0.002 . . . . . . 380 G H . 26827 1 401 . 1 1 117 117 GLY CA C 13 45.391 0.010 . . . . . . 380 G CA . 26827 1 402 . 1 1 117 117 GLY N N 15 110.695 0.017 . . . . . . 380 G N . 26827 1 403 . 1 1 118 118 ALA H H 1 7.966 0.002 . . . . . . 381 A H . 26827 1 404 . 1 1 118 118 ALA CA C 13 52.425 0.012 . . . . . . 381 A CA . 26827 1 405 . 1 1 118 118 ALA CB C 13 19.328 0.009 . . . . . . 381 A CB . 26827 1 406 . 1 1 118 118 ALA N N 15 123.483 0.004 . . . . . . 381 A N . 26827 1 407 . 1 1 119 119 ALA H H 1 8.129 0.001 . . . . . . 382 A H . 26827 1 408 . 1 1 119 119 ALA CA C 13 52.408 0.006 . . . . . . 382 A CA . 26827 1 409 . 1 1 119 119 ALA CB C 13 19.046 0.029 . . . . . . 382 A CB . 26827 1 410 . 1 1 119 119 ALA N N 15 123.017 0.004 . . . . . . 382 A N . 26827 1 411 . 1 1 120 120 ILE H H 1 7.948 0.001 . . . . . . 383 I H . 26827 1 412 . 1 1 120 120 ILE CA C 13 61.275 0.033 . . . . . . 383 I CA . 26827 1 413 . 1 1 120 120 ILE CB C 13 38.680 0.023 . . . . . . 383 I CB . 26827 1 414 . 1 1 120 120 ILE N N 15 119.467 0.011 . . . . . . 383 I N . 26827 1 415 . 1 1 121 121 GLY H H 1 8.267 0.001 . . . . . . 384 G H . 26827 1 416 . 1 1 121 121 GLY CA C 13 45.254 0.014 . . . . . . 384 G CA . 26827 1 417 . 1 1 121 121 GLY N N 15 112.241 0.011 . . . . . . 384 G N . 26827 1 418 . 1 1 122 122 TRP H H 1 8.026 0.002 . . . . . . 385 W H . 26827 1 419 . 1 1 122 122 TRP CA C 13 57.560 0.016 . . . . . . 385 W CA . 26827 1 420 . 1 1 122 122 TRP CB C 13 29.674 0.037 . . . . . . 385 W CB . 26827 1 421 . 1 1 122 122 TRP N N 15 121.159 0.004 . . . . . . 385 W N . 26827 1 422 . 1 1 123 123 GLY H H 1 8.267 0.001 . . . . . . 386 G H . 26827 1 423 . 1 1 123 123 GLY CA C 13 45.432 0.023 . . . . . . 386 G CA . 26827 1 424 . 1 1 123 123 GLY N N 15 110.680 0.026 . . . . . . 386 G N . 26827 1 425 . 1 1 124 124 SER H H 1 8.083 0.002 . . . . . . 387 S H . 26827 1 426 . 1 1 124 124 SER CA C 13 58.401 0.052 . . . . . . 387 S CA . 26827 1 427 . 1 1 124 124 SER CB C 13 63.996 0.008 . . . . . . 387 S CB . 26827 1 428 . 1 1 124 124 SER N N 15 115.583 0.003 . . . . . . 387 S N . 26827 1 429 . 1 1 125 125 ALA H H 1 8.353 0.001 . . . . . . 388 A H . 26827 1 430 . 1 1 125 125 ALA CA C 13 52.703 0.038 . . . . . . 388 A CA . 26827 1 431 . 1 1 125 125 ALA CB C 13 19.122 0.027 . . . . . . 388 A CB . 26827 1 432 . 1 1 125 125 ALA N N 15 125.673 0.011 . . . . . . 388 A N . 26827 1 433 . 1 1 126 126 SER H H 1 8.190 0.001 . . . . . . 389 S H . 26827 1 434 . 1 1 126 126 SER CA C 13 58.574 0.055 . . . . . . 389 S CA . 26827 1 435 . 1 1 126 126 SER CB C 13 63.767 0.032 . . . . . . 389 S CB . 26827 1 436 . 1 1 126 126 SER N N 15 114.421 0.005 . . . . . . 389 S N . 26827 1 437 . 1 1 127 127 ASN H H 1 8.298 0.001 . . . . . . 390 N H . 26827 1 438 . 1 1 127 127 ASN CA C 13 53.231 0.076 . . . . . . 390 N CA . 26827 1 439 . 1 1 127 127 ASN CB C 13 38.848 0.015 . . . . . . 390 N CB . 26827 1 440 . 1 1 127 127 ASN N N 15 120.481 0.017 . . . . . . 390 N N . 26827 1 441 . 1 1 128 128 ALA H H 1 8.188 0.003 . . . . . . 391 A H . 26827 1 442 . 1 1 128 128 ALA CA C 13 52.976 0.078 . . . . . . 391 A CA . 26827 1 443 . 1 1 128 128 ALA CB C 13 19.082 0.025 . . . . . . 391 A CB . 26827 1 444 . 1 1 128 128 ALA N N 15 124.026 0.010 . . . . . . 391 A N . 26827 1 445 . 1 1 129 129 GLY H H 1 8.291 0.001 . . . . . . 392 G H . 26827 1 446 . 1 1 129 129 GLY CA C 13 45.375 0.022 . . . . . . 392 G CA . 26827 1 447 . 1 1 129 129 GLY N N 15 107.839 0.013 . . . . . . 392 G N . 26827 1 448 . 1 1 130 130 SER H H 1 8.177 0.003 . . . . . . 393 S H . 26827 1 449 . 1 1 130 130 SER CA C 13 58.548 0.023 . . . . . . 393 S CA . 26827 1 450 . 1 1 130 130 SER CB C 13 63.977 0.018 . . . . . . 393 S CB . 26827 1 451 . 1 1 130 130 SER N N 15 115.412 0.059 . . . . . . 393 S N . 26827 1 452 . 1 1 131 131 GLY H H 1 8.460 0.002 . . . . . . 394 G H . 26827 1 453 . 1 1 131 131 GLY CA C 13 45.413 0.034 . . . . . . 394 G CA . 26827 1 454 . 1 1 131 131 GLY N N 15 110.832 0.062 . . . . . . 394 G N . 26827 1 455 . 1 1 132 132 SER H H 1 8.218 0.002 . . . . . . 395 S H . 26827 1 456 . 1 1 132 132 SER CA C 13 58.610 0.027 . . . . . . 395 S CA . 26827 1 457 . 1 1 132 132 SER CB C 13 63.968 0.028 . . . . . . 395 S CB . 26827 1 458 . 1 1 132 132 SER N N 15 115.511 0.008 . . . . . . 395 S N . 26827 1 459 . 1 1 133 133 GLY H H 1 8.378 0.004 . . . . . . 396 G H . 26827 1 460 . 1 1 133 133 GLY CA C 13 45.290 0.076 . . . . . . 396 G CA . 26827 1 461 . 1 1 133 133 GLY N N 15 110.499 0.093 . . . . . . 396 G N . 26827 1 462 . 1 1 134 134 PHE H H 1 8.111 0.001 . . . . . . 397 F H . 26827 1 463 . 1 1 134 134 PHE CA C 13 57.952 0.044 . . . . . . 397 F CA . 26827 1 464 . 1 1 134 134 PHE CB C 13 39.544 0.019 . . . . . . 397 F CB . 26827 1 465 . 1 1 134 134 PHE N N 15 120.204 0.023 . . . . . . 397 F N . 26827 1 466 . 1 1 135 135 ASN H H 1 8.416 0.001 . . . . . . 398 N H . 26827 1 467 . 1 1 135 135 ASN CA C 13 53.121 0.076 . . . . . . 398 N CA . 26827 1 468 . 1 1 135 135 ASN CB C 13 38.804 0.020 . . . . . . 398 N CB . 26827 1 469 . 1 1 135 135 ASN N N 15 121.489 0.007 . . . . . . 398 N N . 26827 1 470 . 1 1 136 136 GLY H H 1 7.788 0.001 . . . . . . 399 G H . 26827 1 471 . 1 1 136 136 GLY CA C 13 45.501 0.097 . . . . . . 399 G CA . 26827 1 472 . 1 1 136 136 GLY N N 15 108.473 0.013 . . . . . . 399 G N . 26827 1 473 . 1 1 137 137 GLY H H 1 8.108 0.001 . . . . . . 400 G H . 26827 1 474 . 1 1 137 137 GLY CA C 13 45.086 0.082 . . . . . . 400 G CA . 26827 1 475 . 1 1 137 137 GLY N N 15 108.280 0.002 . . . . . . 400 G N . 26827 1 476 . 1 1 138 138 PHE H H 1 8.118 0.001 . . . . . . 401 F H . 26827 1 477 . 1 1 138 138 PHE CA C 13 58.045 0.081 . . . . . . 401 F CA . 26827 1 478 . 1 1 138 138 PHE CB C 13 39.559 0.043 . . . . . . 401 F CB . 26827 1 479 . 1 1 138 138 PHE N N 15 119.914 0.011 . . . . . . 401 F N . 26827 1 480 . 1 1 139 139 GLY H H 1 8.371 0.002 . . . . . . 402 G H . 26827 1 481 . 1 1 139 139 GLY CA C 13 45.368 0.022 . . . . . . 402 G CA . 26827 1 482 . 1 1 139 139 GLY N N 15 110.717 0.018 . . . . . . 402 G N . 26827 1 483 . 1 1 140 140 SER H H 1 8.174 0.001 . . . . . . 403 S H . 26827 1 484 . 1 1 140 140 SER CA C 13 58.401 0.118 . . . . . . 403 S CA . 26827 1 485 . 1 1 140 140 SER CB C 13 64.034 0.060 . . . . . . 403 S CB . 26827 1 486 . 1 1 140 140 SER N N 15 115.480 0.026 . . . . . . 403 S N . 26827 1 487 . 1 1 141 141 SER H H 1 8.398 0.001 . . . . . . 404 S H . 26827 1 488 . 1 1 141 141 SER CA C 13 58.602 0.012 . . . . . . 404 S CA . 26827 1 489 . 1 1 141 141 SER CB C 13 63.781 0.031 . . . . . . 404 S CB . 26827 1 490 . 1 1 141 141 SER N N 15 117.566 0.002 . . . . . . 404 S N . 26827 1 491 . 1 1 142 142 MET H H 1 8.352 0.001 . . . . . . 405 M H . 26827 1 492 . 1 1 142 142 MET CA C 13 55.818 0.055 . . . . . . 405 M CA . 26827 1 493 . 1 1 142 142 MET CB C 13 32.669 0.026 . . . . . . 405 M CB . 26827 1 494 . 1 1 142 142 MET N N 15 121.717 0.013 . . . . . . 405 M N . 26827 1 495 . 1 1 143 143 ASP H H 1 8.201 0.000 . . . . . . 406 D H . 26827 1 496 . 1 1 143 143 ASP CA C 13 54.401 0.031 . . . . . . 406 D CA . 26827 1 497 . 1 1 143 143 ASP CB C 13 41.255 0.033 . . . . . . 406 D CB . 26827 1 498 . 1 1 143 143 ASP N N 15 120.941 0.041 . . . . . . 406 D N . 26827 1 499 . 1 1 144 144 SER H H 1 8.209 0.000 . . . . . . 407 S H . 26827 1 500 . 1 1 144 144 SER CA C 13 58.935 0.028 . . . . . . 407 S CA . 26827 1 501 . 1 1 144 144 SER CB C 13 63.596 0.020 . . . . . . 407 S CB . 26827 1 502 . 1 1 144 144 SER N N 15 116.568 0.015 . . . . . . 407 S N . 26827 1 503 . 1 1 145 145 LYS H H 1 8.279 0.000 . . . . . . 408 K H . 26827 1 504 . 1 1 145 145 LYS CA C 13 56.581 0.036 . . . . . . 408 K CA . 26827 1 505 . 1 1 145 145 LYS CB C 13 32.620 0.017 . . . . . . 408 K CB . 26827 1 506 . 1 1 145 145 LYS N N 15 122.515 0.008 . . . . . . 408 K N . 26827 1 507 . 1 1 146 146 SER H H 1 8.174 0.001 . . . . . . 409 S H . 26827 1 508 . 1 1 146 146 SER CA C 13 58.536 0.056 . . . . . . 409 S CA . 26827 1 509 . 1 1 146 146 SER CB C 13 63.835 0.000 . . . . . . 409 S CB . 26827 1 510 . 1 1 146 146 SER N N 15 116.083 0.012 . . . . . . 409 S N . 26827 1 511 . 1 1 147 147 SER H H 1 8.256 0.000 . . . . . . 410 S H . 26827 1 512 . 1 1 147 147 SER CA C 13 58.737 0.019 . . . . . . 410 S CA . 26827 1 513 . 1 1 147 147 SER CB C 13 63.818 0.025 . . . . . . 410 S CB . 26827 1 514 . 1 1 147 147 SER N N 15 117.435 0.008 . . . . . . 410 S N . 26827 1 515 . 1 1 148 148 GLY H H 1 8.270 0.001 . . . . . . 411 G H . 26827 1 516 . 1 1 148 148 GLY CA C 13 45.360 0.012 . . . . . . 411 G CA . 26827 1 517 . 1 1 148 148 GLY N N 15 110.244 0.020 . . . . . . 411 G N . 26827 1 518 . 1 1 149 149 TRP H H 1 8.002 0.002 . . . . . . 412 W H . 26827 1 519 . 1 1 149 149 TRP CA C 13 57.609 0.029 . . . . . . 412 W CA . 26827 1 520 . 1 1 149 149 TRP CB C 13 29.589 0.030 . . . . . . 412 W CB . 26827 1 521 . 1 1 149 149 TRP N N 15 120.864 0.004 . . . . . . 412 W N . 26827 1 522 . 1 1 150 150 GLY H H 1 8.226 0.000 . . . . . . 413 G H . 26827 1 523 . 1 1 150 150 GLY CA C 13 45.511 0.022 . . . . . . 413 G CA . 26827 1 524 . 1 1 150 150 GLY N N 15 111.405 0.009 . . . . . . 413 G N . 26827 1 525 . 1 1 151 151 MET H H 1 7.637 0.002 . . . . . . 414 M H . 26827 1 526 . 1 1 151 151 MET CA C 13 56.901 0.000 . . . . . . 414 M CA . 26827 1 527 . 1 1 151 151 MET CB C 13 33.720 0.000 . . . . . . 414 M CB . 26827 1 528 . 1 1 151 151 MET N N 15 124.568 0.005 . . . . . . 414 M N . 26827 1 stop_ save_